methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})(pyrimidin-4-ylmethyl)amine

• ChemBase ID: 671906
• Molecular Formular: C13H18N6
• Molecular Mass: 258.32222
• Monoisotopic Mass: 258.15929461
• SMILES: n1n2c(cc1CN(Cc1ncncc1)C)CNCC2
• Canonical SMILES: CN(Cc1ccncn1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H18N6/c1-18(8-11-2-3-15-10-16-11)9-12-6-13-7-14-4-5-19(13)17-12/h2-3,6,10,14H,4-5,7-9H2,1H3
• InChIKey: VXDLCSVNBTYKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})(pyrimidin-4-ylmethyl)amine
• IUPAC Traditional name: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})(pyrimidin-4-ylmethyl)amine
• Synonyms: N-methyl-1-(4-pyrimidinyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6501634
• LogD (pH = 7.4): -0.81625926
• Log P: -0.3867658
• Molar Refractivity: 84.8931 cm^3
• Polarizability: 28.22465 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.61
• LOG S: -0.01
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4